About (4S,5R)-4-hydroxy-3-methyl-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one
(4S,5R)-4-hydroxy-3-methyl-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one (PubChem CID 46240111) has the molecular formula C22H32O4
and a molecular weight of 360.49 g/mol. Its IUPAC name is (4S,5R)-4-hydroxy-3-methyl-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one.
Molecular Properties
| Compound Name | (4S,5R)-4-hydroxy-3-methyl-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one |
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| PubChem CID | 46240111 |
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| Molecular Formula | C22H32O4 |
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| Molecular Weight | 360.49 g/mol |
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| Exact Mass | 360.23 |
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| IUPAC Name | (4S,5R)-4-hydroxy-3-methyl-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one |
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| SMILES | CCC(C)C(=O)C1=C(C)[C@](O)(C(=O)CC=C(C)C)[C@@H](CC=C(C)C)C1=O |
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| InChI | InChI=1S/C22H32O4/c1-8-15(6)20(24)19-16(7)22(26,18(23)12-10-14(4)5)17(21(19)25)11-9-13(2)3/h9-10,15,17,26H,8,11-12H2,1-7H3/t15?,17-,22+/m0/s1 |
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| InChIKey | ZBJXHXUGJURMFU-JDEPWUINSA-N |
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| XLogP | 4.13 |
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| TPSA | 71.44 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 26 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 360.49 |
| LogP ≤ 5 | 4.13 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4S,5R)-4-hydroxy-3-methyl-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one?
The IUPAC name of (4S,5R)-4-hydroxy-3-methyl-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one (CID 46240111) is (4S,5R)-4-hydroxy-3-methyl-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one.
What is the SMILES notation for (4S,5R)-4-hydroxy-3-methyl-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one?
The canonical SMILES for (4S,5R)-4-hydroxy-3-methyl-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one is CCC(C)C(=O)C1=C(C)[C@](O)(C(=O)CC=C(C)C)[C@@H](CC=C(C)C)C1=O.
What is the InChIKey of (4S,5R)-4-hydroxy-3-methyl-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one?
The InChIKey is ZBJXHXUGJURMFU-JDEPWUINSA-N. The full InChI is InChI=1S/C22H32O4/c1-8-15(6)20(24)19-16(7)22(26,18(23)12-10-14(4)5)17(21(19)25)11-9-13(2)3/h9-10,15,17,26H,8,11-12H2,1-7H3/t15?,17-,22+/m0/s1.
What are the key properties of (4S,5R)-4-hydroxy-3-methyl-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one?
(4S,5R)-4-hydroxy-3-methyl-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one has a molecular weight of 360.49 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-hydroxy-3-methyl-2-(2-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one is sourced from PubChem (CID 46240111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).